Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
|
|
You are here: Calculated > Energy > Correlation > Full vs Frozen core energies |
Energy (hartrees) | |
---|---|
frozen core | -321.3247698 |
correlated core | -321.3316144 |
difference | -0.0068447 |
Energy (hartrees) | |
---|---|
frozen core | -321.3386826 |
correlated core | -321.3454250 |
difference | -0.0067424 |